6533b85efe1ef96bd12c06b9
RESEARCH PRODUCT
Electronic structure of cubic ScF$_3$ from first-principles calculations
D. BocharovP. ZgunsS. PiskunovA. KuzminJuris Puranssubject
Condensed Matter - Materials ScienceCondensed Matter::Materials ScienceMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesdescription
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory (DFT) we have comprehensively compared the electronic properties of ScF$_3$ obtained by means of the linear combination of atomic orbitals (LCAO) and projector augmented-waves (PAW) methods. Both methods allowed us to reproduce the lattice constant experimentally observed in cubic ScF$_3$ at low temperatures and predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1$s$ X-ray absorption spectra.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-11-24 |